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BDBM26189 α-CA inhibitor, 13::1,3-Dihydroxybenzene, XII::1,3-dihydroxybenzene::CHEMBL24147::benzene-1,3-diol::phenol derivative, 3

SMILES: Oc1cccc(O)c1

InChI Key: InChIKey=GHMLBKRAJCXXBS-UHFFFAOYSA-N

Data: 24 KI  3 IC50  1 Kd  1 ITC

PDB links: 16 PDB IDs match this monomer. 269 PDB IDs contain this monomer as substructures. 269 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 30 hits for monomerid = 26189   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase


(Dicentrarchus labrax)
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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PubMed
6.42E+3n/an/an/an/an/an/an/an/a



Gumushane University

Curated by ChEMBL


Assay Description
Inhibition of Dicentrarchus labrax CA using 4-nitrophenylacetate substrate by esterase assay


Bioorg Med Chem Lett 21: 4259-62 (2011)

More data for this
Ligand-Target Pair
Carbonic Anhydrase VB


(Homo sapiens (human))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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PubMed
7.10E+3 -7.02n/an/an/an/an/a7.425



Universita degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...


Bioorg Med Chem 16: 7424-8 (2008)

More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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7.50E+3 -6.99n/an/an/an/an/a7.425



Universita degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...


Bioorg Med Chem 16: 7424-8 (2008)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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7.70E+3 -6.97n/an/an/an/an/a7.425



Universita degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...


Bioorg Med Chem 16: 7424-8 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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7.70E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 18: 3593-6 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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7.70E+3n/an/an/an/an/an/an/an/a



AgriIbrahimăešen University, Department of Chemistry, 04100 Agri, Turkey. Electronic address: mguney@agri.edu.tr.

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes CA2 using 4-nitrophenylacetate as substrate by esterase assay


Bioorg Med Chem Lett 25: 3261-3 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic Anhydrase VA


(Homo sapiens (human))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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8.70E+3 -6.90n/an/an/an/an/a7.425



Universita degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...


Bioorg Med Chem 16: 7424-8 (2008)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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9.40E+3n/an/an/an/an/an/an/an/a



Ondokuz Mayis University



Assay Description
Carbonic anhydrase activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion over a ...


J Enzyme Inhib Med Chem 28: 283-8 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic Anhydrase XIV


(Homo sapiens (human))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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1.07E+4 -6.78n/an/an/an/an/a7.425



Universita degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...


Bioorg Med Chem 16: 7424-8 (2008)

More data for this
Ligand-Target Pair
Carbonic Anhydrase XIII


(Mus musculus (mouse))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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6.26E+4 -5.73n/an/an/an/an/a7.425



Universita degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...


Bioorg Med Chem 16: 7424-8 (2008)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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6.97E+4 -5.67n/an/an/an/an/a7.425



Universita degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...


Bioorg Med Chem 16: 7424-8 (2008)

More data for this
Ligand-Target Pair
Carbonic anhydrase 3 (CA III)


(Bos taurus (Cattle))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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1.96E+5n/an/an/an/an/an/an/an/a



Ege University



Assay Description
CA activity was assayed by following the change in absorbance at 348 nm of 4-NPA to 4-nitrophenylate ion over a period of 3 min at 25░C using a spect...


J Enzyme Inhib Med Chem 28: 412-7 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 3 (CA III)


(Bos taurus (Cattle))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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2.19E+5n/an/an/an/an/an/an/an/a



Ondokuz Mayis University



Assay Description
Carbonic anhydrase activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion over a ...


J Enzyme Inhib Med Chem 28: 283-8 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 15


(Mus musculus)
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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3.85E+5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant carbonic anhydrase 15 by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 18: 3593-6 (2008)

More data for this
Ligand-Target Pair
Carbonic anhydrase 6 (CA-VI)


(Homo sapiens (Human))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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5.50E+5 -4.44n/an/an/an/an/a7.425



Universita degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...


Bioorg Med Chem 16: 7424-8 (2008)

More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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PubMed
5.70E+5 -4.42n/an/an/an/an/a7.425



Universita degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...


Bioorg Med Chem 16: 7424-8 (2008)

More data for this
Ligand-Target Pair
Carbonic Anhydrase III


(Homo sapiens (human))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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PubMed
6.05E+5 -4.39n/an/an/an/an/a7.425



Universita degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...


Bioorg Med Chem 16: 7424-8 (2008)

More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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PubMed
6.34E+5n/an/an/an/an/an/an/an/a



Ondokuz Mayis University



Assay Description
Carbonic anhydrase activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion over a ...


J Enzyme Inhib Med Chem 28: 283-8 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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6.44E+5 -4.35n/an/an/an/an/a7.425



Universita degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...


Bioorg Med Chem 16: 7424-8 (2008)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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7.95E+5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 18: 3593-6 (2008)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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PubMed
7.95E+5 -4.23n/an/an/an/an/a7.425



Universita degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...


Bioorg Med Chem 16: 7424-8 (2008)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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7.95E+5n/an/an/an/an/an/an/an/a



AgriIbrahimăešen University, Department of Chemistry, 04100 Agri, Turkey. Electronic address: mguney@agri.edu.tr.

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes CA1 using 4-nitrophenylacetate as substrate by esterase assay


Bioorg Med Chem Lett 25: 3261-3 (2015)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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8.28E+5n/an/an/an/an/an/an/an/a



Ondokuz Mayis University



Assay Description
Carbonic anhydrase activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion over a ...


J Enzyme Inhib Med Chem 28: 283-8 (2013)

More data for this
Ligand-Target Pair
Procollagen-proline,2-oxoglutarate-4-dioxygenase


(Gallus gallus (Chicken))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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1.02E+7n/an/an/an/an/an/an/an/a



University of Oulu



Assay Description
Inhibition assay using procollagen-prolin, 2-oxoglutarate 4-dioxygenase.


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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n/an/a 3.08E+4n/an/an/an/an/an/a



University of Pennsylvania School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of cyclooxygenase activity of COX1 in sheep seminal vesicle in presence of 1 mM phenol by cyclooxygenase assay


J Nat Prod 67: 1777-82 (2004)

More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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n/an/a 6.52E+5n/an/an/an/an/an/a



University of Murcia

Curated by ChEMBL


Assay Description
Inhibition of mushroom tyrosinase using L-dopa as substrate assessed as diphenolase activity by spectrophotometric analysis


Bioorg Med Chem 24: 4434-4443 (2016)

More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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n/an/a 1.44E+6n/an/an/an/an/an/a



Università degli Studi di Cagliari

Curated by ChEMBL


Assay Description
Inhibition of mushroom tyrosine kinase assessed as oxidation of 0.25 mM L-3,4-dihydroxyphenylalanine


Bioorg Med Chem Lett 19: 36-9 (2008)

More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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n/an/an/a 8.69E+4n/an/an/an/an/a



University of Pennsylvania School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to COX1 in sheep seminal vesicle


J Nat Prod 67: 1777-82 (2004)

More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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n/an/a 1.13E+6n/an/an/an/an/an/a



University of Murcia

Curated by ChEMBL


Assay Description
Inhibition of mushroom tyrosinase using L-tyrosine as substrate assessed as monophenolase activity by spectrophotometric analysis


Bioorg Med Chem 24: 4434-4443 (2016)

More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
PDB

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n/an/a 3.60E+3n/an/an/an/an/an/a



University of Pennsylvania School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of peroxidase activity of COX1 in heep seminal vesicle by TMPD assay


J Nat Prod 67: 1777-82 (2004)

More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 26189
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
BDBM36284
JPEG
BDBM26189
JPEG
CHEBI
PC cid
PC sid
CHEBI
KEGG
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PC sid
PDB
-5.06n/an/a3.72725



University of Cambridge





J Phys Chem B 114: 8606-15 (2010)